%VERSION VERSION_STAMP = V0001.000 DATE = 06/28/11 16:59:15 %FLAG TITLE %FORMAT(20a4) %FLAG POINTERS %FORMAT(10I8) 11 7 5 5 10 6 14 5 0 0 45 1 5 6 5 7 11 3 7 0 0 0 0 0 0 0 0 0 11 0 0 %FLAG ATOM_NAME %FORMAT(20a4) N H CA HA CB HB1 HB2 HB3 C O OXT %FLAG CHARGE %FORMAT(5E16.8) -6.96274083E+00 4.88539863E+00 -3.18343581E+00 1.94431941E+00 -3.81392739E+00 1.39218372E+00 1.39218372E+00 1.39218372E+00 1.40876601E+01 -1.46780627E+01 -1.46780627E+01 %FLAG MASS %FORMAT(5E16.8) 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.60000000E+01 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 4 3 5 5 5 6 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 4 8 7 6 3 2 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 2 3 5 8 12 17 23 4 5 6 9 13 18 24 7 8 9 10 14 19 25 11 12 13 14 15 20 26 16 17 18 19 20 21 27 22 23 24 25 26 27 28 %FLAG RESIDUE_LABEL %FORMAT(20a4) ALA %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 6.56000000E+02 3.40000000E+02 3.40000000E+02 3.10000000E+02 3.17000000E+02 4.34000000E+02 3.37000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.25000000E+00 1.09000000E+00 1.09000000E+00 1.52600000E+00 1.52200000E+00 1.01000000E+00 1.44900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E+01 3.50000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.19911580E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.04203610E+00 2.06018753E+00 1.91113635E+00 1.91462701E+00 1.92160833E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 0.00000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 3.14159400E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 9.44293233E+05 2.12601181E+03 1.39982777E-01 9.95480466E+05 2.56678134E+03 1.04308023E+06 6.20665997E+04 5.94667300E+01 6.78771368E+04 3.25969625E+03 8.96776989E+04 1.07193646E+02 9.71708117E+04 4.98586848E+03 7.51607703E+03 8.82619071E+05 2.27577561E+03 9.24822270E+05 6.01816484E+04 8.61541883E+04 8.19971662E+05 6.06829342E+05 1.02595236E+03 6.47841731E+05 3.69471530E+04 5.44261042E+04 5.74393458E+05 3.79876399E+05 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 8.01323529E+02 2.09604198E+01 9.37598976E-02 7.36907417E+02 2.06278363E+01 6.75612247E+02 1.13252061E+02 1.93248820E+00 1.06076943E+02 1.43076527E+01 1.36131731E+02 2.59456373E+00 1.26919150E+02 1.76949863E+01 2.17257828E+01 6.53361429E+02 1.82891803E+01 5.99015525E+02 9.40505980E+01 1.12529845E+02 5.31102864E+02 6.77220874E+02 1.53505284E+01 6.26720080E+02 9.21192136E+01 1.11805549E+02 5.55666448E+02 5.64885984E+02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 12 15 2 12 18 2 12 21 2 6 9 3 0 3 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 24 27 1 24 30 1 6 12 4 6 24 5 0 6 7 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 18 12 21 2 15 12 18 2 15 12 21 2 9 6 12 4 9 6 24 5 6 12 15 6 6 12 18 6 6 12 21 6 3 0 6 8 0 6 9 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 27 24 30 1 12 6 24 3 6 24 27 7 6 24 30 7 0 6 12 10 0 6 24 11 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 21 12 6 24 1 18 12 6 24 1 15 12 6 24 1 9 6 12 15 1 9 6 12 18 1 9 6 12 21 1 9 6 24 27 2 9 6 24 30 2 3 0 6 9 2 3 0 6 12 2 3 0 6 24 2 0 6 12 15 1 0 6 12 18 1 0 6 12 21 1 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 12 6 24 27 2 12 6 24 30 2 0 6 24 27 2 0 6 24 30 2 6 27 -24 -30 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 3 4 5 9 4 5 6 7 8 9 10 11 5 6 7 8 9 10 11 6 7 8 9 10 11 7 8 9 8 9 9 10 11 11 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) N H CT H1 CT HC HC HC C O2 O2 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) H(N)-modified Bondi radii (mbondi2) %FLAG RADII %FORMAT(5E16.8) 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01